CID 467782

Multicaulin

Structural Information

Molecular Formula
C20H22O
SMILES
CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)OC)C
InChI
InChI=1S/C20H22O/c1-12(2)18-10-15-7-9-16-14(4)13(3)6-8-17(16)19(15)11-20(18)21-5/h6-12H,1-5H3
InChIKey
QSZDTCGHFRXGFB-UHFFFAOYSA-N
Compound name
6-methoxy-1,2-dimethyl-7-propan-2-ylphenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

29
Patents

278.16705 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17433 165.7
[M+Na]+ 301.15627 176.3
[M-H]- 277.15977 172.1
[M+NH4]+ 296.20087 185.0
[M+K]+ 317.13021 171.4
[M+H-H2O]+ 261.16431 158.6
[M+HCOO]- 323.16525 186.6
[M+CH3COO]- 337.18090 207.9
[M+Na-2H]- 299.14172 170.4
[M]+ 278.16650 171.0
[M]- 278.16760 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe